Stepwise Computational Synthesis of Fullerene C60 derivatives. 2.Hydrogenated Fullerenes from C60 to C60H60

TL;DR

This study uses computational methods to analyze the stepwise hydrogenation of C60 fullerenes to C60H60, focusing on energetic, symmetry, and composition aspects of the process.

Contribution

It introduces a semiempirical Hartree-Fock approach with atomic chemical susceptibility to model hydrogen addition to fullerenes.

Findings

Sequential hydrogenation follows the highest atomic chemical susceptibility.

Results reveal changes in symmetry and composition during hydrogenation.

Energetic analysis supports the proposed hydrogenation pathway.

Abstract

Hydrogenation from C60 to C60H60 has been studied by unrestricted broken spin symmetry Hartree-Fock approach implemented in semiempirical codes based on AM1 technique. The calculations were focused on sequential addition of hydrogen molecules to the fullerene cage following the indication of the cage target atoms by the highest atomic chemical susceptibility calculated at each step. The obtained results are analyzed from energetic, symmetry, and the composition abundance viewpoints.